2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

C18H18ClFN2O — CID 86724044

IUPAC2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3)cnc21
InChIInChI=1S/C18H18ClFN2O/c1-18(2)11-22(16(23)9-19)15-8-13(10-21-17(15)18)7-12-3-5-14(20)6-4-12/h3-6,8,10H,7,9,11H2,1-2H3
InChIKeyKOSASCSABJNQSH-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.67
Rot. Bonds3

About 2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone

2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (PubChem CID 86724044) has the molecular formula C18H18ClFN2O and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
PubChem CID86724044
Molecular FormulaC18H18ClFN2O
Molecular Weight332.81 g/mol
Exact Mass332.11
IUPAC Name2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
SMILESCC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3)cnc21
InChIInChI=1S/C18H18ClFN2O/c1-18(2)11-22(16(23)9-19)15-8-13(10-21-17(15)18)7-12-3-5-14(20)6-4-12/h3-6,8,10H,7,9,11H2,1-2H3
InChIKeyKOSASCSABJNQSH-UHFFFAOYSA-N
XLogP3.67
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone (CID 86724044) is 2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is CC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3)cnc21.
What is the InChIKey of 2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
The InChIKey is KOSASCSABJNQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O/c1-18(2)11-22(16(23)9-19)15-8-13(10-21-17(15)18)7-12-3-5-14(20)6-4-12/h3-6,8,10H,7,9,11H2,1-2H3.
What are the key properties of 2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone?
2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone has a molecular weight of 332.81 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 86724044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).